National Institute of Standards and Technology
Computational Chemistry Comparison and Benchmark DataBase
Release 17bSeptember 2015
NIST Standard Reference Database 101
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XVII.C.1. (III.D.6.)

Calculated Ionization Energy for SH (Mercapto radical)

Experimental Ionization Energy is 10.422 ± 0.001 eV
Please note! These calculated ionizataion energies have the vibrational zero-point energy (zpe) included, but the zpe has NOT been scaled. Click on an entry for more details, including the ionization energy with a scaled zpe.
Original data displayed. Press to display differences.
Differences displayed. Press to display original data.

Ionization Energies in eV
Methods with predefined basis sets
semi-empirical AM1  
PM3  
PM6  
composite G2 10.312
G3 10.324
G3B3 10.319
G4 10.358
CBS-Q 10.340

Ionization Energies in eV
Methods with standard basis sets
STO-3G 3-21G 3-21G* 6-31G 6-31G* 6-31G** 6-31+G** 6-311G* 6-311G** 6-31G(2df,p) TZVP cc-pVDZ cc-pVTZ cc-pVQZ aug-cc-pVDZ aug-cc-pVTZ aug-cc-pVQZ cc-pV(T+d)Z
hartree fock HF 6.161 9.353 9.231 9.270 9.155 9.154 9.152 9.131 9.130 9.174 9.126 9.146 9.163 9.167 9.183 9.176 9.171 9.159
density functional LSDA 8.017 7.993 11.040 11.035 11.001 11.005 11.035 11.028 11.040 11.026   10.974 11.071   11.063 11.084    
SVWN   11.083     10.966   11.035       11.031              
BLYP 7.342 10.303 10.245 10.272 10.221 10.224 10.275 10.278 10.285 10.242   10.185 10.291          
B1B95 7.622 10.327 10.327 10.327 10.263 10.187 10.288 10.282 10.290 10.295   10.257 10.310     10.327    
B3LYP 7.548 10.507 10.437 10.461 10.398 10.400 10.433 10.428 10.434 10.418 10.416 10.370 10.450 10.459 10.458 10.468 10.466 10.449
B3LYPultrafine         10.398                     10.468    
B3PW91 7.590 10.512 10.435 10.437 10.372 10.375 10.389 10.377 10.382 10.392   10.361 10.408          
mPW1PW91 7.546 10.450 10.389 10.397 10.310 10.313 10.329 10.322 10.344 10.348   10.298 10.346          
M06-2X     -40.116   10.338                          
PBEPBE 7.438 10.400 10.337 10.352 10.301 10.303 10.337 10.336 10.343 10.323   10.272 10.351          
PBE1PBE         10.302                          
HSEh1PBE   12.567     10.461   10.478           10.492          
TPSSh         10.291   10.306     10.303     10.321          
wB97X-D     10.491   10.388       10.403       10.420     10.431    
STO-3G 3-21G 3-21G* 6-31G 6-31G* 6-31G** 6-31+G** 6-311G* 6-311G** 6-31G(2df,p) TZVP cc-pVDZ cc-pVTZ cc-pVQZ aug-cc-pVDZ aug-cc-pVTZ aug-cc-pVQZ cc-pV(T+d)Z
Moller Plesset perturbation MP2 6.180 9.653 9.733 9.588 9.672 9.705 9.712 9.675 9.729 10.086 9.771 9.807 10.144 10.262 9.990 10.204 10.288  
MP2=FULL 6.175 9.657 9.736 9.590 9.675 9.709 9.715 9.679 9.735 10.097   9.812 10.150 10.271     10.297 10.154
MP3         9.671                          
MP3=FULL         9.670   9.709                      
MP4   9.682     9.664       9.719       10.201          
B2PLYP         10.103               10.288          
Configuration interaction CID   9.663 9.661 9.606 9.606     9.596                    
CISD     9.652 9.597 9.594     9.589                    
STO-3G 3-21G 3-21G* 6-31G 6-31G* 6-31G** 6-31+G** 6-311G* 6-311G** 6-31G(2df,p) TZVP cc-pVDZ cc-pVTZ cc-pVQZ aug-cc-pVDZ aug-cc-pVTZ aug-cc-pVQZ cc-pV(T+d)Z
Quadratic configuration interaction QCISD   9.670 57.364 9.615 9.637 9.667 9.675 9.634 9.685 10.086   9.766 10.136          
QCISD(T)         9.648             9.776 10.183   9.989 10.251    
Coupled Cluster CCD   9.680 9.703 9.624 9.649 9.680 9.686 9.641 9.694 10.097   9.777 10.146   9.966 10.204    
CCSD         9.636                          
CCSD(T)                       9.775 10.183   9.989 10.252   10.183
CCSD(T)=FULL         9.648                          
STO-3G 3-21G 3-21G* 6-31G 6-31G* 6-31G** 6-31+G** 6-311G* 6-311G** 6-31G(2df,p) TZVP cc-pVDZ cc-pVTZ cc-pVQZ aug-cc-pVDZ aug-cc-pVTZ aug-cc-pVQZ cc-pV(T+d)Z

Ionization Energies in eV
Methods with effective core potentials (select basis sets)
CEP-31G CEP-31G* CEP-121G CEP-121G* LANL2DZ SDD
hartree fock HF 9.276 9.144 9.204 9.092 9.377 9.290
density functional B3LYP 10.461 10.382 10.388 10.324 10.513 10.467
Moller Plesset perturbation MP2 9.532 9.696 9.510 9.685 9.609 9.582
For descriptions of the methods (AM1, HF, MP2, ...) and basis sets (3-21G, 3-21G*, 6-31G, ...) see the glossary in section I.C. Predefined means the basis set used is determined by the method.